2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid

C9H15NO2 — CID 22813413

IUPAC2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid
SMILESC=C[C@@H]1CNCC[C@H]1CC(=O)O
InChIInChI=1S/C9H15NO2/c1-2-7-6-10-4-3-8(7)5-9(11)12/h2,7-8,10H,1,3-6H2,(H,11,12)/t7-,8+/m1/s1
InChIKeyLIVUROBUFZRFQU-SFYZADRCSA-N
MW169.22 g/mol
LogP0.87
Rot. Bonds3

About 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid

2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid (PubChem CID 22813413) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid
PubChem CID22813413
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid
SMILESC=C[C@@H]1CNCC[C@H]1CC(=O)O
InChIInChI=1S/C9H15NO2/c1-2-7-6-10-4-3-8(7)5-9(11)12/h2,7-8,10H,1,3-6H2,(H,11,12)/t7-,8+/m1/s1
InChIKeyLIVUROBUFZRFQU-SFYZADRCSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid (CID 22813413) is 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid is C=C[C@@H]1CNCC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid?
The InChIKey is LIVUROBUFZRFQU-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-7-6-10-4-3-8(7)5-9(11)12/h2,7-8,10H,1,3-6H2,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid?
2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid has a molecular weight of 169.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-ethenylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 22813413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).